N-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine

C13H21N3O3 — CID 14577884

IUPACN-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1NO
InChIInChI=1S/C13H21N3O3/c1-5-10(6-2)14-13-11(16(18)19)7-8(3)9(4)12(13)15-17/h7,10,14-15,17H,5-6H2,1-4H3
InChIKeyOXPWODVCACHXTM-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.61
Rot. Bonds6

About N-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine

N-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine (PubChem CID 14577884) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is N-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine.

Molecular Properties

Compound NameN-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine
PubChem CID14577884
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC NameN-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1NO
InChIInChI=1S/C13H21N3O3/c1-5-10(6-2)14-13-11(16(18)19)7-8(3)9(4)12(13)15-17/h7,10,14-15,17H,5-6H2,1-4H3
InChIKeyOXPWODVCACHXTM-UHFFFAOYSA-N
XLogP3.61
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline;hydrochloride
CID 173289228
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride
CID 19359142
[4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium
CID 142248955
4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine
CID 86733660
[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
CID 533681
4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline
CID 12767781
[6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate
CID 12940766
4-(5-hydroxyhexan-3-ylamino)-3,5-dinitrobenzenesulfonamide
CID 21320411
4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042173
2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline
CID 81310950
2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline
CID 113456261
2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid
CID 86737989

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine?
The IUPAC name of N-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine (CID 14577884) is N-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine.
What is the SMILES notation for N-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine?
The canonical SMILES for N-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine is CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1NO.
What is the InChIKey of N-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine?
The InChIKey is OXPWODVCACHXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-5-10(6-2)14-13-11(16(18)19)7-8(3)9(4)12(13)15-17/h7,10,14-15,17H,5-6H2,1-4H3.
What are the key properties of N-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine?
N-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine has a molecular weight of 267.33 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine is sourced from PubChem (CID 14577884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).